(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid

C9H12BrNO4 — CID 102945679

IUPAC(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid
SMILESC=C(Br)CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H12BrNO4/c1-5(10)4-11-8(12)6-2-3-7(15-6)9(13)14/h6-7H,1-4H2,(H,11,12)(H,13,14)/t6-,7+/m0/s1
InChIKeyFWHVHMMZUMBFNP-NKWVEPMBSA-N
MW278.10 g/mol
LogP0.64
Rot. Bonds4

About (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102945679) has the molecular formula C9H12BrNO4 and a molecular weight of 278.10 g/mol. Its IUPAC name is (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102945679
Molecular FormulaC9H12BrNO4
Molecular Weight278.10 g/mol
Exact Mass276.99
IUPAC Name(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid
SMILESC=C(Br)CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H12BrNO4/c1-5(10)4-11-8(12)6-2-3-7(15-6)9(13)14/h6-7H,1-4H2,(H,11,12)(H,13,14)/t6-,7+/m0/s1
InChIKeyFWHVHMMZUMBFNP-NKWVEPMBSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4,4,4-Trifluorobutanoylamino)methyl]oxolane-2-carboxylic acid
CID 80010629
5-[(3,3,3-Trifluoropropanoylamino)methyl]oxolane-2-carboxylic acid
CID 80011438
5-[[(2,2,2-Trifluoroacetyl)amino]methyl]oxolane-2-carboxylic acid
CID 80011439
5-(2,2,2-Trifluoroethylcarbamoyl)oxolane-2-carboxylic acid
CID 102687650
5-(3,3,3-Trifluoropropylcarbamoyl)oxolane-2-carboxylic acid
CID 102688509
5-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688545
5-(2,2-Difluoroethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688814
(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944390
(2R,5S)-5-(3,3,3-trifluoropropylcarbamoyl)oxolane-2-carboxylic acid
CID 102945242
(2R,5S)-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102945280
(2R,5S)-5-(2,2-difluoroethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945547
5-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 103090704

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid (CID 102945679) is (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid is C=C(Br)CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is FWHVHMMZUMBFNP-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12BrNO4/c1-5(10)4-11-8(12)6-2-3-7(15-6)9(13)14/h6-7H,1-4H2,(H,11,12)(H,13,14)/t6-,7+/m0/s1.
What are the key properties of (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 278.10 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102945679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).